Materials Data on Ag3P2N(O3F)2 by Materials Project
Ag3P2N(O3F)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Ag+2.33+ sites. In the first Ag+2.33+ site, Ag+2.33+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Ag–O bond distances ranging from 2.21–2.72 Å. The Ag–F bond length is 2.93 Å. In the second Ag+2.33+ site, Ag+2.33+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Ag–O bond distances ranging from 2.21–2.72 Å. The Ag–F bond length is 2.95 Å. In the third Ag+2.33+ site, Ag+2.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.37 Å) and two longer (2.40 Å) Ag–O bond lengths. In the fourth Ag+2.33+ site, Ag+2.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.36 Å) and two longer (2.42 Å) Ag–O bond lengths. In the fifth Ag+2.33+ site, Ag+2.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.25–2.67 Å. In the sixth Ag+2.33+ site, Ag+2.33+ is bonded to four O2- atoms to form distorted AgO4 trigonal pyramids that share corners with four PO3F tetrahedra and corners with two equivalent AgO4 trigonal pyramids. There are a spread of Ag–O bond distances ranging from 2.24–2.65 Å. In the seventh Ag+2.33+ site, Ag+2.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.33–2.86 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share a cornercorner with one AgO4 trigonal pyramid. There is two shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. The P–F bond length is 1.59 Å. In the second P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent AgO4 trigonal pyramids. There is two shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. The P–F bond length is 1.59 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. The P–F bond length is 1.59 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. The P–F bond length is 1.59 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of N–O bond distances ranging from 2.94–3.10 Å. There are a spread of N–F bond distances ranging from 3.11–3.20 Å. In the second N3- site, N3- is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of N–O bond distances ranging from 3.01–3.08 Å. There are a spread of N–F bond distances ranging from 3.08–3.26 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ag+2.33+, one P5+, and one N3- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ag+2.33+, one P5+, and one N3- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ag+2.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ag+2.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag+2.33+, one P5+, and one N3- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag+2.33+, one P5+, and one N3- atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag+2.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag+2.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag+2.33+, one P5+, and one N3- atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag+2.33+, one P5+, and one N3- atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ag+2.33+, one P5+, and one N3- atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag+2.33+, one P5+, and one N3- atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ag+2.33+, one P5+, and two N3- atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Ag+2.33+, one P5+, and one N3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ and two equivalent N3- atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ and two equivalent N3- atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1746509
- Report Number(s):
- mp-1197801
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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